dimethyl({4-[1-(thiophene-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase ID: 351455
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N1(C(=O)c2cscc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cscc1)C
• InChI: InChI=1S/C19H24N2OS/c1-20(2)13-15-6-8-16(9-7-15)18-5-3-4-11-21(18)19(22)17-10-12-23-14-17/h6-10,12,14,18H,3-5,11,13H2,1-2H3
• InChIKey: JSRNQUXICODFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[1-(thiophene-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({4-[1-(thiophene-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-[1-(3-thienylcarbonyl)-2-piperidinyl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4707368
• LogD (pH = 7.4): 2.1009948
• Log P: 3.6276832
• Molar Refractivity: 97.0031 cm^3
• Polarizability: 36.939224 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -4.06
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4